oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C24H22N4O5 — CID 664888

IUPACoxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N4O5/c25-22-20(24(29)33-13-15-4-3-9-30-15)21-23(27-17-6-2-1-5-16(17)26-21)28(22)14-7-8-18-19(12-14)32-11-10-31-18/h1-2,5-8,12,15H,3-4,9-11,13,25H2
InChIKeyOHXALKVNKANGKL-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.26
Rot. Bonds4

About oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 664888) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID664888
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Nameoxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESNc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N4O5/c25-22-20(24(29)33-13-15-4-3-9-30-15)21-23(27-17-6-2-1-5-16(17)26-21)28(22)14-7-8-18-19(12-14)32-11-10-31-18/h1-2,5-8,12,15H,3-4,9-11,13,25H2
InChIKeyOHXALKVNKANGKL-UHFFFAOYSA-N
XLogP3.26
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 664888) is oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is OHXALKVNKANGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c25-22-20(24(29)33-13-15-4-3-9-30-15)21-23(27-17-6-2-1-5-16(17)26-21)28(22)14-7-8-18-19(12-14)32-11-10-31-18/h1-2,5-8,12,15H,3-4,9-11,13,25H2.
What are the key properties of oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 664888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).